methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate

C20H21FN2O7 — CID 164580185

IUPACmethyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)Cc2ccc(F)cc2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN2O7/c1-28-17-12-16(23(26)27)15(20(25)29-2)11-18(17)30-9-3-8-22-19(24)10-13-4-6-14(21)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,24)
InChIKeyGGLREMASFLDNNO-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.66
Rot. Bonds10

About methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate

methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate (PubChem CID 164580185) has the molecular formula C20H21FN2O7 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
PubChem CID164580185
Molecular FormulaC20H21FN2O7
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namemethyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)Cc2ccc(F)cc2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21FN2O7/c1-28-17-12-16(23(26)27)15(20(25)29-2)11-18(17)30-9-3-8-22-19(24)10-13-4-6-14(21)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,24)
InChIKeyGGLREMASFLDNNO-UHFFFAOYSA-N
XLogP2.66
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
CID 164580225
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466171
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate?
The IUPAC name of methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate (CID 164580185) is methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate is COC(=O)c1cc(OCCCNC(=O)Cc2ccc(F)cc2)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate?
The InChIKey is GGLREMASFLDNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O7/c1-28-17-12-16(23(26)27)15(20(25)29-2)11-18(17)30-9-3-8-22-19(24)10-13-4-6-14(21)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate?
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate has a molecular weight of 420.39 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 164580185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).